GENERAL INFO

Title: 000262896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H36N2OSi2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1317.52292526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0466 -0.0072 0.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0673 -132.8947 -138.8462 0.1342 -5.7809 0.1240

JOB |

Energies

Energy Value Units
SCF Done: -1317.52293913 Eh
Zero-point correction 0.480452 Eh
Thermal correction to Energy 0.510618 Eh
Thermal correction to Enthalpy 0.511563 Eh
Thermal correction to Gibbs Free Energy 0.416745 Eh
Sum of electronic and zero-point Energies -1317.042487 Eh
Sum of electronic and thermal Energies -1317.012321 Eh
Sum of electronic and thermal Enthalpies -1317.011377 Eh
Sum of electronic and thermal Free Energies -1317.106194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0467 0.0065 0.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9538 -132.8775 -138.9607 -0.0359 -5.7542 -0.0278

Report data Creative Commons License
This HTML file Creative Commons License